REMARK Name = BDB001225 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.909 0.538 2.697 0.00 0.00 +0.253 C ATOM 2 N LIG 1 -0.208 -0.652 2.696 0.00 0.00 -0.307 N ATOM 3 H LIG 1 -0.546 -1.397 2.104 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.412 1.578 3.125 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 -3.110 -1.872 2.832 0.00 0.00 +0.067 C ATOM 6 C LIG 1 -3.188 -0.553 2.148 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -2.240 0.459 2.129 0.00 0.00 +0.097 A ATOM 8 S LIG 1 -2.864 1.812 1.274 0.00 0.00 -0.062 S ATOM 9 C LIG 1 -4.310 0.946 0.950 0.00 0.00 +0.110 A ATOM 10 N LIG 1 -4.354 -0.267 1.454 0.00 0.00 -0.243 NA BRANCH 9 11 ATOM 11 C LIG 1 -5.380 1.536 0.134 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -5.981 0.811 -0.919 0.00 0.00 +0.064 A ATOM 13 C LIG 1 -7.034 1.405 -1.647 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -7.478 2.693 -1.350 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -6.885 3.407 -0.317 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.849 2.833 0.421 0.00 0.00 +0.011 A BRANCH 12 17 ATOM 17 C LIG 1 -5.532 -0.586 -1.290 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -5.988 -0.964 -2.524 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -5.987 -1.546 -0.440 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -4.179 -0.728 -1.367 0.00 0.00 -0.166 F ENDBRANCH 12 17 ENDBRANCH 9 11 ENDBRANCH 1 7 BRANCH 2 21 ATOM 21 C LIG 1 1.187 -0.706 3.070 0.00 0.00 +0.139 C BRANCH 21 22 ATOM 22 C LIG 1 2.069 -0.674 1.849 0.00 0.00 -0.030 A ATOM 23 C LIG 1 2.547 -1.862 1.278 0.00 0.00 +0.009 A ATOM 24 C LIG 1 3.339 -1.824 0.129 0.00 0.00 +0.046 A ATOM 25 C LIG 1 3.676 -0.600 -0.444 0.00 0.00 +0.122 A ATOM 26 C LIG 1 3.168 0.584 0.082 0.00 0.00 +0.046 A ATOM 27 C LIG 1 2.377 0.548 1.231 0.00 0.00 +0.009 A BRANCH 25 28 ATOM 28 O LIG 1 4.407 -0.593 -1.596 0.00 0.00 -0.475 OA BRANCH 28 29 ATOM 29 C LIG 1 5.827 -0.365 -1.454 0.00 0.00 +0.200 C ATOM 30 C LIG 1 6.123 1.132 -1.295 0.00 0.00 +0.067 C ATOM 31 C LIG 1 6.510 -1.173 -0.340 0.00 0.00 +0.067 C BRANCH 29 32 ATOM 32 C LIG 1 6.422 -0.839 -2.788 0.00 0.00 +0.348 C ATOM 33 O LIG 1 7.149 -0.204 -3.538 0.00 0.00 -0.247 OA BRANCH 32 34 ATOM 34 O LIG 1 6.093 -2.112 -3.110 0.00 0.00 -0.478 OA ATOM 35 H LIG 1 6.508 -2.249 -3.986 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 9